USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 48 SER OG : rot 180:sc= -0.756 USER MOD Set 1.2: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0755 USER MOD Single : A 12 TYR OH : rot 165:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.41! X(o=-2.4!,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= -1.49! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 98:sc= 1.03 USER MOD Single : A 25 CYS SG : rot 60:sc= 0.0399 USER MOD Single : A 26 SER OG : rot 70:sc= 0.125 USER MOD Single : A 29 LYS NZ :NH3+ -130:sc=-0.00344 (180deg=-0.224) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0603 K(o=-0.06,f=-2.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -1.09 K(o=-1.1,f=-4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -136:sc= -5.17! (180deg=-7.02!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0817 X(o=-0.082,f=-0.31) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -79:sc= -1.15! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.0204 X(o=-0.02,f=-0.15) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.411 15.516 -15.806 1.00 0.00 N ATOM 2 CA MET A 1 -7.619 15.090 -14.391 1.00 0.00 C ATOM 3 C MET A 1 -6.803 13.824 -14.092 1.00 0.00 C ATOM 4 O MET A 1 -7.251 12.728 -14.368 1.00 0.00 O ATOM 5 CB MET A 1 -9.117 14.801 -14.282 1.00 0.00 C ATOM 6 CG MET A 1 -9.873 16.107 -14.028 1.00 0.00 C ATOM 7 SD MET A 1 -11.388 15.756 -13.103 1.00 0.00 S ATOM 8 CE MET A 1 -11.024 16.796 -11.668 1.00 0.00 C ATOM 0 H1 MET A 1 -7.968 16.373 -15.996 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.403 15.716 -15.964 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.717 14.755 -16.446 1.00 0.00 H new ATOM 0 HA MET A 1 -7.297 15.850 -13.679 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.475 14.334 -15.199 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.304 14.097 -13.471 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.245 16.800 -13.469 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.116 16.589 -14.975 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.844 16.730 -10.953 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.103 16.455 -11.196 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.906 17.831 -11.989 1.00 0.00 H new ATOM 20 N PRO A 2 -5.623 14.005 -13.534 1.00 0.00 N ATOM 21 CA PRO A 2 -4.762 12.841 -13.206 1.00 0.00 C ATOM 22 C PRO A 2 -5.328 12.077 -11.999 1.00 0.00 C ATOM 23 O PRO A 2 -5.934 12.664 -11.122 1.00 0.00 O ATOM 24 CB PRO A 2 -3.414 13.472 -12.867 1.00 0.00 C ATOM 25 CG PRO A 2 -3.736 14.863 -12.427 1.00 0.00 C ATOM 26 CD PRO A 2 -4.986 15.280 -13.158 1.00 0.00 C ATOM 0 HA PRO A 2 -4.695 12.118 -14.019 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.906 12.917 -12.079 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.751 13.476 -13.732 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.890 14.900 -11.349 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.912 15.540 -12.655 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.638 15.880 -12.523 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.753 15.883 -14.035 1.00 0.00 H new ATOM 34 N LYS A 3 -5.139 10.774 -11.943 1.00 0.00 N ATOM 35 CA LYS A 3 -5.670 9.988 -10.791 1.00 0.00 C ATOM 36 C LYS A 3 -4.609 8.992 -10.293 1.00 0.00 C ATOM 37 O LYS A 3 -3.717 8.615 -11.030 1.00 0.00 O ATOM 38 CB LYS A 3 -6.887 9.249 -11.345 1.00 0.00 C ATOM 39 CG LYS A 3 -7.999 10.256 -11.650 1.00 0.00 C ATOM 40 CD LYS A 3 -9.117 9.567 -12.435 1.00 0.00 C ATOM 41 CE LYS A 3 -10.202 10.588 -12.781 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.487 9.850 -12.627 1.00 0.00 N ATOM 0 H LYS A 3 -4.641 10.229 -12.646 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.931 10.621 -9.943 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.615 8.706 -12.250 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.238 8.511 -10.623 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.394 10.668 -10.722 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.599 11.091 -12.225 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.716 9.124 -13.346 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.542 8.754 -11.846 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.160 11.450 -12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.081 10.963 -13.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.281 10.485 -12.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.501 9.039 -13.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.577 9.511 -11.648 1.00 0.00 H new ATOM 56 N PHE A 4 -4.690 8.565 -9.047 1.00 0.00 N ATOM 57 CA PHE A 4 -3.675 7.599 -8.518 1.00 0.00 C ATOM 58 C PHE A 4 -4.314 6.218 -8.286 1.00 0.00 C ATOM 59 O PHE A 4 -5.521 6.096 -8.207 1.00 0.00 O ATOM 60 CB PHE A 4 -3.200 8.204 -7.192 1.00 0.00 C ATOM 61 CG PHE A 4 -2.114 7.339 -6.599 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.770 7.608 -6.883 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.452 6.267 -5.764 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.236 6.805 -6.333 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.447 5.465 -5.214 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.102 5.734 -5.498 1.00 0.00 C ATOM 0 H PHE A 4 -5.411 8.844 -8.382 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.851 7.449 -9.215 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.825 9.214 -7.356 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.036 8.283 -6.497 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.509 8.435 -7.527 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.489 6.060 -5.545 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.273 7.012 -6.553 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.708 4.638 -4.570 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.674 5.115 -5.073 1.00 0.00 H new ATOM 76 N TYR A 5 -3.512 5.175 -8.181 1.00 0.00 N ATOM 77 CA TYR A 5 -4.076 3.809 -7.959 1.00 0.00 C ATOM 78 C TYR A 5 -3.298 3.090 -6.841 1.00 0.00 C ATOM 79 O TYR A 5 -2.082 3.099 -6.829 1.00 0.00 O ATOM 80 CB TYR A 5 -3.881 3.092 -9.300 1.00 0.00 C ATOM 81 CG TYR A 5 -4.416 1.681 -9.213 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.735 1.457 -8.806 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.591 0.599 -9.540 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.231 0.151 -8.726 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.086 -0.708 -9.461 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.407 -0.932 -9.054 1.00 0.00 C ATOM 87 OH TYR A 5 -5.895 -2.220 -8.975 1.00 0.00 O ATOM 0 H TYR A 5 -2.495 5.218 -8.240 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.121 3.830 -7.651 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.396 3.637 -10.092 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.823 3.073 -9.562 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.371 2.292 -8.553 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.572 0.772 -9.853 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.250 -0.021 -8.411 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.449 -1.543 -9.714 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.194 -2.852 -9.238 1.00 0.00 H new ATOM 97 N CYS A 6 -3.985 2.460 -5.907 1.00 0.00 N ATOM 98 CA CYS A 6 -3.266 1.742 -4.809 1.00 0.00 C ATOM 99 C CYS A 6 -3.500 0.227 -4.924 1.00 0.00 C ATOM 100 O CYS A 6 -4.500 -0.283 -4.455 1.00 0.00 O ATOM 101 CB CYS A 6 -3.869 2.273 -3.504 1.00 0.00 C ATOM 102 SG CYS A 6 -2.918 1.636 -2.100 1.00 0.00 S ATOM 0 H CYS A 6 -5.003 2.415 -5.862 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.190 1.909 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.856 3.363 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.912 1.966 -3.421 1.00 0.00 H new ATOM 107 N ASP A 7 -2.586 -0.504 -5.540 1.00 0.00 N ATOM 108 CA ASP A 7 -2.782 -1.999 -5.666 1.00 0.00 C ATOM 109 C ASP A 7 -3.040 -2.626 -4.280 1.00 0.00 C ATOM 110 O ASP A 7 -3.829 -3.544 -4.152 1.00 0.00 O ATOM 111 CB ASP A 7 -1.492 -2.572 -6.289 1.00 0.00 C ATOM 112 CG ASP A 7 -0.291 -2.312 -5.370 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.650 -3.085 -5.430 1.00 0.00 O ATOM 114 OD2 ASP A 7 -0.332 -1.347 -4.624 1.00 0.00 O ATOM 0 H ASP A 7 -1.728 -0.140 -5.954 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.646 -2.226 -6.291 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.606 -3.643 -6.455 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.318 -2.116 -7.263 1.00 0.00 H new ATOM 119 N TYR A 8 -2.396 -2.130 -3.239 1.00 0.00 N ATOM 120 CA TYR A 8 -2.639 -2.708 -1.868 1.00 0.00 C ATOM 121 C TYR A 8 -4.121 -2.543 -1.477 1.00 0.00 C ATOM 122 O TYR A 8 -4.670 -3.371 -0.776 1.00 0.00 O ATOM 123 CB TYR A 8 -1.747 -1.925 -0.886 1.00 0.00 C ATOM 124 CG TYR A 8 -0.294 -2.100 -1.263 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.406 -1.046 -1.863 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.352 -3.316 -1.014 1.00 0.00 C ATOM 127 CE1 TYR A 8 1.751 -1.208 -2.215 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.698 -3.478 -1.365 1.00 0.00 C ATOM 129 CZ TYR A 8 2.397 -2.425 -1.965 1.00 0.00 C ATOM 130 OH TYR A 8 3.723 -2.586 -2.312 1.00 0.00 O ATOM 0 H TYR A 8 -1.724 -1.363 -3.278 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.403 -3.772 -1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.012 -0.868 -0.904 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.913 -2.278 0.132 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.092 -0.107 -2.054 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.187 -4.129 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.290 -0.395 -2.679 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.197 -4.416 -1.172 1.00 0.00 H new ATOM 0 HH TYR A 8 4.182 -1.722 -2.260 1.00 0.00 H new ATOM 140 N CYS A 9 -4.775 -1.483 -1.921 1.00 0.00 N ATOM 141 CA CYS A 9 -6.223 -1.289 -1.560 1.00 0.00 C ATOM 142 C CYS A 9 -7.172 -1.790 -2.672 1.00 0.00 C ATOM 143 O CYS A 9 -8.375 -1.794 -2.486 1.00 0.00 O ATOM 144 CB CYS A 9 -6.400 0.223 -1.372 1.00 0.00 C ATOM 145 SG CYS A 9 -5.754 0.711 0.243 1.00 0.00 S ATOM 0 H CYS A 9 -4.372 -0.754 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.472 -1.859 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.877 0.762 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.454 0.489 -1.449 1.00 0.00 H new ATOM 150 N ASP A 10 -6.671 -2.206 -3.828 1.00 0.00 N ATOM 151 CA ASP A 10 -7.584 -2.686 -4.921 1.00 0.00 C ATOM 152 C ASP A 10 -8.636 -1.611 -5.246 1.00 0.00 C ATOM 153 O ASP A 10 -9.790 -1.919 -5.478 1.00 0.00 O ATOM 154 CB ASP A 10 -8.253 -3.952 -4.376 1.00 0.00 C ATOM 155 CG ASP A 10 -9.002 -4.661 -5.507 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.352 -5.066 -6.457 1.00 0.00 O ATOM 157 OD2 ASP A 10 -10.210 -4.786 -5.403 1.00 0.00 O ATOM 0 H ASP A 10 -5.677 -2.231 -4.054 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.041 -2.889 -5.844 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.503 -4.618 -3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.944 -3.694 -3.573 1.00 0.00 H new ATOM 162 N THR A 11 -8.247 -0.351 -5.267 1.00 0.00 N ATOM 163 CA THR A 11 -9.226 0.735 -5.577 1.00 0.00 C ATOM 164 C THR A 11 -8.543 1.835 -6.404 1.00 0.00 C ATOM 165 O THR A 11 -7.343 1.811 -6.596 1.00 0.00 O ATOM 166 CB THR A 11 -9.680 1.275 -4.215 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.623 2.319 -4.416 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.479 1.815 -3.433 1.00 0.00 C ATOM 0 H THR A 11 -7.295 -0.035 -5.083 1.00 0.00 H new ATOM 0 HA THR A 11 -10.072 0.376 -6.163 1.00 0.00 H new ATOM 0 HB THR A 11 -10.138 0.467 -3.645 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.917 2.666 -3.548 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.814 2.195 -2.468 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.757 1.014 -3.276 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.010 2.621 -3.997 1.00 0.00 H new ATOM 176 N TYR A 12 -9.295 2.795 -6.899 1.00 0.00 N ATOM 177 CA TYR A 12 -8.675 3.882 -7.715 1.00 0.00 C ATOM 178 C TYR A 12 -8.862 5.244 -7.027 1.00 0.00 C ATOM 179 O TYR A 12 -9.921 5.533 -6.503 1.00 0.00 O ATOM 180 CB TYR A 12 -9.421 3.840 -9.046 1.00 0.00 C ATOM 181 CG TYR A 12 -8.562 4.443 -10.129 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.491 3.712 -10.653 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.837 5.727 -10.613 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.691 4.264 -11.660 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.038 6.279 -11.622 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.964 5.548 -12.146 1.00 0.00 C ATOM 187 OH TYR A 12 -6.176 6.092 -13.138 1.00 0.00 O ATOM 0 H TYR A 12 -10.304 2.869 -6.772 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.601 3.745 -7.842 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.674 2.811 -9.300 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.360 4.388 -8.965 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.281 2.720 -10.280 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.664 6.291 -10.209 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.863 3.699 -12.062 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.250 7.269 -11.997 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.629 6.869 -13.526 1.00 0.00 H new ATOM 197 N LEU A 13 -7.848 6.089 -7.032 1.00 0.00 N ATOM 198 CA LEU A 13 -7.994 7.432 -6.380 1.00 0.00 C ATOM 199 C LEU A 13 -8.328 8.492 -7.442 1.00 0.00 C ATOM 200 O LEU A 13 -8.241 8.227 -8.628 1.00 0.00 O ATOM 201 CB LEU A 13 -6.643 7.734 -5.715 1.00 0.00 C ATOM 202 CG LEU A 13 -6.565 7.012 -4.364 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.853 5.663 -4.533 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.788 7.880 -3.365 1.00 0.00 C ATOM 0 H LEU A 13 -6.938 5.906 -7.455 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.800 7.442 -5.646 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.827 7.409 -6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.528 8.808 -5.572 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.574 6.839 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.801 5.156 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.407 5.045 -5.239 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.844 5.829 -4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.732 7.368 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.780 8.055 -3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.299 8.834 -3.238 1.00 0.00 H new ATOM 216 N THR A 14 -8.720 9.683 -7.035 1.00 0.00 N ATOM 217 CA THR A 14 -9.067 10.739 -8.049 1.00 0.00 C ATOM 218 C THR A 14 -7.904 11.732 -8.261 1.00 0.00 C ATOM 219 O THR A 14 -7.766 12.290 -9.335 1.00 0.00 O ATOM 220 CB THR A 14 -10.322 11.457 -7.511 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.791 12.370 -8.493 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.010 12.224 -6.218 1.00 0.00 C ATOM 0 H THR A 14 -8.814 9.966 -6.060 1.00 0.00 H new ATOM 0 HA THR A 14 -9.255 10.291 -9.025 1.00 0.00 H new ATOM 0 HB THR A 14 -11.082 10.707 -7.292 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.590 12.829 -8.158 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.913 12.720 -5.862 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.655 11.527 -5.458 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.240 12.970 -6.414 1.00 0.00 H new ATOM 230 N HIS A 15 -7.070 11.968 -7.265 1.00 0.00 N ATOM 231 CA HIS A 15 -5.941 12.932 -7.455 1.00 0.00 C ATOM 232 C HIS A 15 -4.594 12.192 -7.432 1.00 0.00 C ATOM 233 O HIS A 15 -4.444 11.193 -6.755 1.00 0.00 O ATOM 234 CB HIS A 15 -6.037 13.905 -6.276 1.00 0.00 C ATOM 235 CG HIS A 15 -7.349 14.639 -6.335 1.00 0.00 C ATOM 236 ND1 HIS A 15 -7.833 15.199 -7.507 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.291 14.912 -5.373 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.016 15.774 -7.223 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.342 15.628 -5.937 1.00 0.00 N ATOM 0 H HIS A 15 -7.126 11.538 -6.342 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.003 13.447 -8.413 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.955 13.361 -5.335 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.210 14.614 -6.308 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.226 14.616 -4.336 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.627 16.291 -7.948 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.182 15.968 -5.468 1.00 0.00 H new ATOM 247 N ASP A 16 -3.612 12.676 -8.167 1.00 0.00 N ATOM 248 CA ASP A 16 -2.282 12.000 -8.181 1.00 0.00 C ATOM 249 C ASP A 16 -1.177 13.019 -7.852 1.00 0.00 C ATOM 250 O ASP A 16 -0.685 13.705 -8.728 1.00 0.00 O ATOM 251 CB ASP A 16 -2.131 11.466 -9.609 1.00 0.00 C ATOM 252 CG ASP A 16 -0.766 10.790 -9.778 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.248 10.815 -10.882 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.263 10.259 -8.801 1.00 0.00 O ATOM 0 H ASP A 16 -3.681 13.508 -8.753 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.204 11.202 -7.443 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.927 10.754 -9.825 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.232 12.283 -10.323 1.00 0.00 H new ATOM 259 N SER A 17 -0.789 13.129 -6.599 1.00 0.00 N ATOM 260 CA SER A 17 0.276 14.113 -6.228 1.00 0.00 C ATOM 261 C SER A 17 1.059 13.615 -4.999 1.00 0.00 C ATOM 262 O SER A 17 0.750 12.569 -4.462 1.00 0.00 O ATOM 263 CB SER A 17 -0.480 15.405 -5.903 1.00 0.00 C ATOM 264 OG SER A 17 0.092 16.479 -6.638 1.00 0.00 O ATOM 0 H SER A 17 -1.163 12.582 -5.824 1.00 0.00 H new ATOM 0 HA SER A 17 1.005 14.257 -7.026 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.535 15.297 -6.156 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.428 15.612 -4.834 1.00 0.00 H new ATOM 0 HG SER A 17 -0.390 17.308 -6.435 1.00 0.00 H new ATOM 270 N PRO A 18 2.050 14.377 -4.584 1.00 0.00 N ATOM 271 CA PRO A 18 2.857 13.975 -3.403 1.00 0.00 C ATOM 272 C PRO A 18 2.035 14.114 -2.108 1.00 0.00 C ATOM 273 O PRO A 18 2.204 13.337 -1.187 1.00 0.00 O ATOM 274 CB PRO A 18 4.033 14.949 -3.419 1.00 0.00 C ATOM 275 CG PRO A 18 3.536 16.146 -4.163 1.00 0.00 C ATOM 276 CD PRO A 18 2.510 15.657 -5.151 1.00 0.00 C ATOM 0 HA PRO A 18 3.177 12.934 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.340 15.213 -2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.901 14.511 -3.911 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.096 16.871 -3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.356 16.649 -4.676 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.688 16.365 -5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.943 15.522 -6.142 1.00 0.00 H new ATOM 284 N SER A 19 1.142 15.084 -2.025 1.00 0.00 N ATOM 285 CA SER A 19 0.318 15.232 -0.774 1.00 0.00 C ATOM 286 C SER A 19 -0.888 14.277 -0.821 1.00 0.00 C ATOM 287 O SER A 19 -1.254 13.696 0.183 1.00 0.00 O ATOM 288 CB SER A 19 -0.155 16.692 -0.732 1.00 0.00 C ATOM 289 OG SER A 19 -0.439 17.054 0.613 1.00 0.00 O ATOM 0 H SER A 19 0.952 15.768 -2.757 1.00 0.00 H new ATOM 0 HA SER A 19 0.898 14.985 0.115 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.613 17.347 -1.143 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.044 16.816 -1.350 1.00 0.00 H new ATOM 0 HG SER A 19 -0.740 17.986 0.644 1.00 0.00 H new ATOM 295 N VAL A 20 -1.506 14.102 -1.975 1.00 0.00 N ATOM 296 CA VAL A 20 -2.686 13.164 -2.051 1.00 0.00 C ATOM 297 C VAL A 20 -2.224 11.731 -1.740 1.00 0.00 C ATOM 298 O VAL A 20 -2.839 11.041 -0.949 1.00 0.00 O ATOM 299 CB VAL A 20 -3.238 13.255 -3.486 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.448 12.324 -3.642 1.00 0.00 C ATOM 301 CG2 VAL A 20 -3.664 14.699 -3.782 1.00 0.00 C ATOM 0 H VAL A 20 -1.251 14.558 -2.851 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.457 13.432 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.460 12.952 -4.187 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.832 12.394 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.145 11.297 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.227 12.619 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.054 14.762 -4.798 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.438 15.002 -3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.803 15.360 -3.682 1.00 0.00 H new ATOM 311 N ARG A 21 -1.141 11.275 -2.346 1.00 0.00 N ATOM 312 CA ARG A 21 -0.660 9.874 -2.054 1.00 0.00 C ATOM 313 C ARG A 21 -0.387 9.728 -0.550 1.00 0.00 C ATOM 314 O ARG A 21 -0.872 8.806 0.081 1.00 0.00 O ATOM 315 CB ARG A 21 0.640 9.671 -2.849 1.00 0.00 C ATOM 316 CG ARG A 21 0.303 9.333 -4.304 1.00 0.00 C ATOM 317 CD ARG A 21 1.587 9.328 -5.138 1.00 0.00 C ATOM 318 NE ARG A 21 2.427 8.247 -4.548 1.00 0.00 N ATOM 319 CZ ARG A 21 3.639 8.509 -4.144 1.00 0.00 C ATOM 320 NH1 ARG A 21 4.593 8.691 -5.016 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.899 8.589 -2.868 1.00 0.00 N ATOM 0 H ARG A 21 -0.580 11.800 -3.017 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.406 9.132 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.249 10.574 -2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.228 8.868 -2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.183 8.359 -4.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.400 10.063 -4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.374 9.133 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.093 10.292 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 21 2.054 7.302 -4.460 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.391 8.628 -6.014 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.541 8.896 -4.700 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.154 8.447 -2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.847 8.794 -2.553 1.00 0.00 H new ATOM 335 N LYS A 22 0.362 10.642 0.040 1.00 0.00 N ATOM 336 CA LYS A 22 0.621 10.542 1.521 1.00 0.00 C ATOM 337 C LYS A 22 -0.718 10.653 2.262 1.00 0.00 C ATOM 338 O LYS A 22 -0.971 9.921 3.201 1.00 0.00 O ATOM 339 CB LYS A 22 1.545 11.711 1.902 1.00 0.00 C ATOM 340 CG LYS A 22 2.488 11.274 3.024 1.00 0.00 C ATOM 341 CD LYS A 22 3.530 12.366 3.271 1.00 0.00 C ATOM 342 CE LYS A 22 2.946 13.429 4.204 1.00 0.00 C ATOM 343 NZ LYS A 22 4.129 14.142 4.763 1.00 0.00 N ATOM 0 H LYS A 22 0.797 11.437 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 22 1.089 9.594 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.120 12.031 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.952 12.567 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.922 11.084 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.982 10.340 2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.428 11.933 3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.827 12.820 2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.292 14.113 3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.349 12.975 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.809 14.888 5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.730 13.467 5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.675 14.570 3.988 1.00 0.00 H new ATOM 357 N THR A 23 -1.600 11.543 1.829 1.00 0.00 N ATOM 358 CA THR A 23 -2.945 11.656 2.508 1.00 0.00 C ATOM 359 C THR A 23 -3.617 10.273 2.492 1.00 0.00 C ATOM 360 O THR A 23 -4.148 9.822 3.490 1.00 0.00 O ATOM 361 CB THR A 23 -3.767 12.666 1.685 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.102 13.920 1.681 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.159 12.830 2.297 1.00 0.00 C ATOM 0 H THR A 23 -1.449 12.184 1.050 1.00 0.00 H new ATOM 0 HA THR A 23 -2.861 11.988 3.543 1.00 0.00 H new ATOM 0 HB THR A 23 -3.868 12.299 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.587 14.015 0.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.733 13.546 1.709 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.671 11.868 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.066 13.193 3.320 1.00 0.00 H new ATOM 371 N HIS A 24 -3.560 9.578 1.370 1.00 0.00 N ATOM 372 CA HIS A 24 -4.159 8.202 1.313 1.00 0.00 C ATOM 373 C HIS A 24 -3.413 7.292 2.309 1.00 0.00 C ATOM 374 O HIS A 24 -4.014 6.474 2.977 1.00 0.00 O ATOM 375 CB HIS A 24 -3.954 7.695 -0.131 1.00 0.00 C ATOM 376 CG HIS A 24 -4.443 6.273 -0.247 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.774 5.954 -0.457 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.783 5.076 -0.141 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.870 4.611 -0.464 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.682 4.027 -0.273 1.00 0.00 N ATOM 0 H HIS A 24 -3.130 9.902 0.504 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.217 8.205 1.575 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.494 8.333 -0.830 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.899 7.750 -0.399 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.541 6.615 -0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.721 4.966 0.021 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.794 4.071 -0.607 1.00 0.00 H new ATOM 388 N CYS A 25 -2.103 7.431 2.410 1.00 0.00 N ATOM 389 CA CYS A 25 -1.327 6.572 3.362 1.00 0.00 C ATOM 390 C CYS A 25 -1.183 7.277 4.723 1.00 0.00 C ATOM 391 O CYS A 25 -0.084 7.472 5.209 1.00 0.00 O ATOM 392 CB CYS A 25 0.049 6.381 2.712 1.00 0.00 C ATOM 393 SG CYS A 25 0.878 4.953 3.452 1.00 0.00 S ATOM 0 H CYS A 25 -1.546 8.099 1.876 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.824 5.619 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.063 6.233 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.655 7.277 2.849 1.00 0.00 H new ATOM 0 HG CYS A 25 0.159 3.887 3.261 1.00 0.00 H new ATOM 399 N SER A 26 -2.280 7.660 5.344 1.00 0.00 N ATOM 400 CA SER A 26 -2.187 8.344 6.668 1.00 0.00 C ATOM 401 C SER A 26 -2.900 7.517 7.750 1.00 0.00 C ATOM 402 O SER A 26 -3.532 8.066 8.633 1.00 0.00 O ATOM 403 CB SER A 26 -2.892 9.686 6.470 1.00 0.00 C ATOM 404 OG SER A 26 -1.928 10.678 6.142 1.00 0.00 O ATOM 0 H SER A 26 -3.227 7.527 4.989 1.00 0.00 H new ATOM 0 HA SER A 26 -1.154 8.468 6.995 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.634 9.607 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.426 9.967 7.378 1.00 0.00 H new ATOM 0 HG SER A 26 -1.581 10.511 5.241 1.00 0.00 H new ATOM 410 N GLY A 27 -2.808 6.201 7.693 1.00 0.00 N ATOM 411 CA GLY A 27 -3.485 5.362 8.723 1.00 0.00 C ATOM 412 C GLY A 27 -2.624 4.132 9.036 1.00 0.00 C ATOM 413 O GLY A 27 -2.225 3.411 8.141 1.00 0.00 O ATOM 0 H GLY A 27 -2.295 5.683 6.979 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.648 5.944 9.630 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.466 5.050 8.364 1.00 0.00 H new ATOM 417 N ARG A 28 -2.340 3.874 10.298 1.00 0.00 N ATOM 418 CA ARG A 28 -1.508 2.662 10.643 1.00 0.00 C ATOM 419 C ARG A 28 -2.133 1.383 10.041 1.00 0.00 C ATOM 420 O ARG A 28 -1.430 0.434 9.746 1.00 0.00 O ATOM 421 CB ARG A 28 -1.488 2.572 12.179 1.00 0.00 C ATOM 422 CG ARG A 28 -0.633 1.380 12.619 1.00 0.00 C ATOM 423 CD ARG A 28 0.841 1.673 12.325 1.00 0.00 C ATOM 424 NE ARG A 28 1.600 0.760 13.226 1.00 0.00 N ATOM 425 CZ ARG A 28 1.685 1.024 14.501 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.177 2.165 14.900 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.278 0.145 15.376 1.00 0.00 N ATOM 0 H ARG A 28 -2.641 4.438 11.093 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.501 2.751 10.237 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.087 3.494 12.601 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.504 2.462 12.559 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.772 1.192 13.684 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.948 0.479 12.093 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.080 1.484 11.278 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.084 2.717 12.524 1.00 0.00 H new ATOM 0 HE ARG A 28 2.053 -0.071 12.846 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.495 2.851 14.215 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.243 2.371 15.897 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.894 -0.747 15.063 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.344 0.350 16.373 1.00 0.00 H new ATOM 441 N LYS A 29 -3.443 1.345 9.851 1.00 0.00 N ATOM 442 CA LYS A 29 -4.075 0.109 9.263 1.00 0.00 C ATOM 443 C LYS A 29 -3.523 -0.160 7.852 1.00 0.00 C ATOM 444 O LYS A 29 -3.375 -1.301 7.457 1.00 0.00 O ATOM 445 CB LYS A 29 -5.588 0.373 9.194 1.00 0.00 C ATOM 446 CG LYS A 29 -6.231 0.015 10.536 1.00 0.00 C ATOM 447 CD LYS A 29 -7.431 0.931 10.788 1.00 0.00 C ATOM 448 CE LYS A 29 -7.696 1.022 12.293 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.698 2.002 12.801 1.00 0.00 N ATOM 0 H LYS A 29 -4.089 2.103 10.074 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.854 -0.765 9.875 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.775 1.421 8.957 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.035 -0.219 8.395 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.550 -1.027 10.532 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.503 0.122 11.340 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.236 1.923 10.382 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.312 0.544 10.276 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.714 1.355 12.495 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.576 0.051 12.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.204 1.600 13.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.008 2.215 12.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.184 2.877 13.083 1.00 0.00 H new ATOM 463 N HIS A 30 -3.225 0.873 7.078 1.00 0.00 N ATOM 464 CA HIS A 30 -2.690 0.637 5.681 1.00 0.00 C ATOM 465 C HIS A 30 -1.497 -0.336 5.717 1.00 0.00 C ATOM 466 O HIS A 30 -1.383 -1.205 4.872 1.00 0.00 O ATOM 467 CB HIS A 30 -2.235 2.004 5.144 1.00 0.00 C ATOM 468 CG HIS A 30 -2.258 1.985 3.641 1.00 0.00 C ATOM 469 ND1 HIS A 30 -1.111 1.834 2.878 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.289 2.101 2.744 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.477 1.862 1.583 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.797 2.024 1.445 1.00 0.00 N ATOM 0 H HIS A 30 -3.326 1.852 7.346 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.456 0.196 5.044 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.891 2.790 5.518 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.230 2.230 5.500 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.161 1.722 3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.328 2.233 3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.789 1.765 0.756 1.00 0.00 H new ATOM 480 N LYS A 31 -0.615 -0.209 6.690 1.00 0.00 N ATOM 481 CA LYS A 31 0.555 -1.158 6.756 1.00 0.00 C ATOM 482 C LYS A 31 0.032 -2.584 6.965 1.00 0.00 C ATOM 483 O LYS A 31 0.316 -3.470 6.179 1.00 0.00 O ATOM 484 CB LYS A 31 1.421 -0.724 7.949 1.00 0.00 C ATOM 485 CG LYS A 31 2.866 -1.172 7.721 1.00 0.00 C ATOM 486 CD LYS A 31 3.807 -0.308 8.564 1.00 0.00 C ATOM 487 CE LYS A 31 5.221 -0.890 8.510 1.00 0.00 C ATOM 488 NZ LYS A 31 6.090 0.155 9.119 1.00 0.00 N ATOM 0 H LYS A 31 -0.652 0.495 7.427 1.00 0.00 H new ATOM 0 HA LYS A 31 1.141 -1.139 5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.379 0.359 8.067 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.035 -1.161 8.870 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.979 -2.222 7.991 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.123 -1.085 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.809 0.716 8.191 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.457 -0.271 9.596 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.284 -1.827 9.063 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.521 -1.104 7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.078 -0.171 9.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.015 1.034 8.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.785 0.333 10.097 1.00 0.00 H new ATOM 502 N GLU A 32 -0.752 -2.815 8.002 1.00 0.00 N ATOM 503 CA GLU A 32 -1.308 -4.202 8.218 1.00 0.00 C ATOM 504 C GLU A 32 -2.143 -4.609 6.991 1.00 0.00 C ATOM 505 O GLU A 32 -2.099 -5.744 6.556 1.00 0.00 O ATOM 506 CB GLU A 32 -2.200 -4.136 9.468 1.00 0.00 C ATOM 507 CG GLU A 32 -2.412 -5.548 10.020 1.00 0.00 C ATOM 508 CD GLU A 32 -3.607 -5.550 10.974 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.778 -4.570 11.680 1.00 0.00 O ATOM 510 OE2 GLU A 32 -4.331 -6.532 10.983 1.00 0.00 O ATOM 0 H GLU A 32 -1.027 -2.119 8.696 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.513 -4.936 8.352 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.736 -3.504 10.225 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.160 -3.684 9.219 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.585 -6.247 9.202 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.516 -5.884 10.542 1.00 0.00 H new ATOM 517 N ASN A 33 -2.895 -3.682 6.417 1.00 0.00 N ATOM 518 CA ASN A 33 -3.716 -4.031 5.200 1.00 0.00 C ATOM 519 C ASN A 33 -2.807 -4.591 4.091 1.00 0.00 C ATOM 520 O ASN A 33 -3.182 -5.512 3.390 1.00 0.00 O ATOM 521 CB ASN A 33 -4.379 -2.725 4.731 1.00 0.00 C ATOM 522 CG ASN A 33 -5.629 -2.451 5.578 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.226 -3.369 6.106 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.057 -1.222 5.734 1.00 0.00 N ATOM 0 H ASN A 33 -2.974 -2.716 6.734 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.462 -4.791 5.432 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.677 -1.896 4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.650 -2.800 3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.888 -1.039 6.297 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.559 -0.449 5.293 1.00 0.00 H new ATOM 531 N VAL A 34 -1.613 -4.050 3.927 1.00 0.00 N ATOM 532 CA VAL A 34 -0.697 -4.583 2.855 1.00 0.00 C ATOM 533 C VAL A 34 -0.313 -6.038 3.179 1.00 0.00 C ATOM 534 O VAL A 34 -0.248 -6.870 2.292 1.00 0.00 O ATOM 535 CB VAL A 34 0.541 -3.662 2.840 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.628 -4.225 1.908 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.111 -2.280 2.344 1.00 0.00 C ATOM 0 H VAL A 34 -1.239 -3.277 4.478 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.174 -4.589 1.875 1.00 0.00 H new ATOM 0 HB VAL A 34 0.953 -3.597 3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.492 -3.560 1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.929 -5.213 2.256 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.234 -4.301 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.974 -1.615 2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.301 -2.366 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.647 -1.873 3.013 1.00 0.00 H new ATOM 547 N LYS A 35 -0.067 -6.361 4.436 1.00 0.00 N ATOM 548 CA LYS A 35 0.299 -7.785 4.779 1.00 0.00 C ATOM 549 C LYS A 35 -0.829 -8.723 4.327 1.00 0.00 C ATOM 550 O LYS A 35 -0.577 -9.768 3.758 1.00 0.00 O ATOM 551 CB LYS A 35 0.468 -7.850 6.305 1.00 0.00 C ATOM 552 CG LYS A 35 1.382 -9.023 6.667 1.00 0.00 C ATOM 553 CD LYS A 35 1.789 -8.918 8.138 1.00 0.00 C ATOM 554 CE LYS A 35 0.582 -9.231 9.026 1.00 0.00 C ATOM 555 NZ LYS A 35 0.700 -8.296 10.178 1.00 0.00 N ATOM 0 H LYS A 35 -0.102 -5.715 5.225 1.00 0.00 H new ATOM 0 HA LYS A 35 1.218 -8.092 4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.892 -6.917 6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.503 -7.970 6.785 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.868 -9.967 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.268 -9.017 6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.601 -9.613 8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.162 -7.916 8.353 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.354 -9.079 8.488 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.594 -10.269 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.093 -8.450 10.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.597 -8.469 10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.679 -7.315 9.833 1.00 0.00 H new ATOM 569 N ASP A 36 -2.072 -8.348 4.557 1.00 0.00 N ATOM 570 CA ASP A 36 -3.208 -9.228 4.107 1.00 0.00 C ATOM 571 C ASP A 36 -3.147 -9.441 2.582 1.00 0.00 C ATOM 572 O ASP A 36 -3.565 -10.472 2.088 1.00 0.00 O ATOM 573 CB ASP A 36 -4.510 -8.504 4.486 1.00 0.00 C ATOM 574 CG ASP A 36 -5.708 -9.393 4.145 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.247 -10.001 5.054 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.065 -9.449 2.980 1.00 0.00 O ATOM 0 H ASP A 36 -2.346 -7.486 5.028 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.151 -10.208 4.581 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.510 -8.268 5.550 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.582 -7.558 3.949 1.00 0.00 H new ATOM 581 N TYR A 37 -2.634 -8.482 1.824 1.00 0.00 N ATOM 582 CA TYR A 37 -2.568 -8.676 0.332 1.00 0.00 C ATOM 583 C TYR A 37 -1.516 -9.739 -0.022 1.00 0.00 C ATOM 584 O TYR A 37 -1.805 -10.678 -0.738 1.00 0.00 O ATOM 585 CB TYR A 37 -2.176 -7.320 -0.276 1.00 0.00 C ATOM 586 CG TYR A 37 -2.246 -7.404 -1.782 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.220 -8.033 -2.496 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.337 -6.852 -2.464 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.284 -8.112 -3.892 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.402 -6.931 -3.860 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.376 -7.560 -4.574 1.00 0.00 C ATOM 592 OH TYR A 37 -2.440 -7.637 -5.950 1.00 0.00 O ATOM 0 H TYR A 37 -2.267 -7.595 2.168 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.527 -9.018 -0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.845 -6.540 0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.168 -7.047 0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.378 -8.458 -1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.128 -6.365 -1.913 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.492 -8.598 -4.443 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.244 -6.506 -4.386 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.262 -7.206 -6.264 1.00 0.00 H new ATOM 602 N TYR A 38 -0.298 -9.608 0.475 1.00 0.00 N ATOM 603 CA TYR A 38 0.748 -10.636 0.151 1.00 0.00 C ATOM 604 C TYR A 38 0.921 -11.644 1.308 1.00 0.00 C ATOM 605 O TYR A 38 2.006 -12.135 1.543 1.00 0.00 O ATOM 606 CB TYR A 38 2.053 -9.859 -0.152 1.00 0.00 C ATOM 607 CG TYR A 38 2.654 -9.230 1.095 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.302 -7.926 1.465 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.584 -9.943 1.865 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.870 -7.339 2.600 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.150 -9.356 3.003 1.00 0.00 C ATOM 612 CZ TYR A 38 3.793 -8.054 3.371 1.00 0.00 C ATOM 613 OH TYR A 38 4.353 -7.475 4.491 1.00 0.00 O ATOM 0 H TYR A 38 0.009 -8.846 1.080 1.00 0.00 H new ATOM 0 HA TYR A 38 0.458 -11.235 -0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.780 -10.536 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.847 -9.080 -0.886 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.590 -7.372 0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.864 -10.946 1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.596 -6.333 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.863 -9.908 3.597 1.00 0.00 H new ATOM 0 HH TYR A 38 4.972 -8.108 4.911 1.00 0.00 H new ATOM 623 N GLN A 39 -0.143 -11.983 2.015 1.00 0.00 N ATOM 624 CA GLN A 39 -0.003 -12.982 3.136 1.00 0.00 C ATOM 625 C GLN A 39 0.066 -14.406 2.565 1.00 0.00 C ATOM 626 O GLN A 39 0.826 -15.230 3.040 1.00 0.00 O ATOM 627 CB GLN A 39 -1.247 -12.826 4.026 1.00 0.00 C ATOM 628 CG GLN A 39 -0.980 -13.460 5.393 1.00 0.00 C ATOM 629 CD GLN A 39 -0.489 -12.383 6.369 1.00 0.00 C ATOM 630 OE1 GLN A 39 -0.959 -11.264 6.335 1.00 0.00 O ATOM 631 NE2 GLN A 39 0.443 -12.671 7.245 1.00 0.00 N ATOM 0 H GLN A 39 -1.084 -11.619 1.868 1.00 0.00 H new ATOM 0 HA GLN A 39 0.909 -12.808 3.707 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.492 -11.771 4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.107 -13.302 3.554 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.889 -13.924 5.774 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.234 -14.249 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.840 -13.610 7.277 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.771 -11.956 7.895 1.00 0.00 H new ATOM 640 N LYS A 40 -0.718 -14.705 1.550 1.00 0.00 N ATOM 641 CA LYS A 40 -0.686 -16.078 0.957 1.00 0.00 C ATOM 642 C LYS A 40 -0.237 -16.047 -0.520 1.00 0.00 C ATOM 643 O LYS A 40 -0.534 -16.959 -1.270 1.00 0.00 O ATOM 644 CB LYS A 40 -2.126 -16.564 1.046 1.00 0.00 C ATOM 645 CG LYS A 40 -2.149 -18.079 1.264 1.00 0.00 C ATOM 646 CD LYS A 40 -3.308 -18.446 2.193 1.00 0.00 C ATOM 647 CE LYS A 40 -2.942 -19.696 2.997 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.312 -20.840 2.119 1.00 0.00 N ATOM 0 H LYS A 40 -1.374 -14.058 1.112 1.00 0.00 H new ATOM 0 HA LYS A 40 0.020 -16.723 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.639 -16.061 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.662 -16.311 0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.259 -18.592 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.204 -18.409 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.524 -17.617 2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.212 -18.627 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.880 -19.712 3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.485 -19.731 3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.090 -21.734 2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.330 -20.802 1.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.774 -20.784 1.231 1.00 0.00 H new ATOM 662 N TRP A 41 0.471 -15.020 -0.952 1.00 0.00 N ATOM 663 CA TRP A 41 0.919 -14.971 -2.394 1.00 0.00 C ATOM 664 C TRP A 41 1.758 -16.216 -2.731 1.00 0.00 C ATOM 665 O TRP A 41 1.448 -16.939 -3.659 1.00 0.00 O ATOM 666 CB TRP A 41 1.771 -13.696 -2.547 1.00 0.00 C ATOM 667 CG TRP A 41 2.045 -13.407 -3.998 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.227 -13.712 -5.036 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.206 -12.744 -4.579 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.815 -13.283 -6.211 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.035 -12.680 -5.983 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.380 -12.199 -4.029 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.995 -12.096 -6.810 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.347 -11.610 -4.860 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.155 -11.559 -6.247 1.00 0.00 C ATOM 0 H TRP A 41 0.755 -14.225 -0.380 1.00 0.00 H new ATOM 0 HA TRP A 41 0.065 -14.956 -3.072 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.253 -12.850 -2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.713 -13.816 -2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.272 -14.209 -4.957 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.398 -13.398 -7.135 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.539 -12.234 -2.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.842 -12.059 -7.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.245 -11.194 -4.427 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.903 -11.105 -6.880 1.00 0.00 H new ATOM 686 N MET A 42 2.813 -16.475 -1.986 1.00 0.00 N ATOM 687 CA MET A 42 3.656 -17.677 -2.274 1.00 0.00 C ATOM 688 C MET A 42 4.280 -18.221 -0.979 1.00 0.00 C ATOM 689 O MET A 42 4.002 -19.334 -0.574 1.00 0.00 O ATOM 690 CB MET A 42 4.743 -17.179 -3.226 1.00 0.00 C ATOM 691 CG MET A 42 4.189 -17.128 -4.650 1.00 0.00 C ATOM 692 SD MET A 42 5.494 -16.605 -5.790 1.00 0.00 S ATOM 693 CE MET A 42 4.648 -15.151 -6.458 1.00 0.00 C ATOM 0 H MET A 42 3.122 -15.907 -1.197 1.00 0.00 H new ATOM 0 HA MET A 42 3.075 -18.491 -2.707 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.083 -16.189 -2.921 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.609 -17.840 -3.185 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.811 -18.108 -4.939 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.349 -16.435 -4.700 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.772 -15.123 -7.541 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.587 -15.204 -6.216 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.075 -14.249 -6.020 1.00 0.00 H new ATOM 703 N GLU A 43 5.121 -17.446 -0.322 1.00 0.00 N ATOM 704 CA GLU A 43 5.754 -17.928 0.943 1.00 0.00 C ATOM 705 C GLU A 43 5.438 -16.959 2.093 1.00 0.00 C ATOM 706 O GLU A 43 4.645 -16.049 1.936 1.00 0.00 O ATOM 707 CB GLU A 43 7.255 -17.947 0.651 1.00 0.00 C ATOM 708 CG GLU A 43 7.544 -18.933 -0.483 1.00 0.00 C ATOM 709 CD GLU A 43 9.049 -18.970 -0.757 1.00 0.00 C ATOM 710 OE1 GLU A 43 9.424 -18.836 -1.910 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.800 -19.130 0.190 1.00 0.00 O ATOM 0 H GLU A 43 5.391 -16.506 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 43 5.387 -18.909 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.595 -16.949 0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.806 -18.235 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.188 -19.928 -0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.007 -18.635 -1.384 1.00 0.00 H new ATOM 718 N GLU A 44 6.049 -17.140 3.248 1.00 0.00 N ATOM 719 CA GLU A 44 5.773 -16.217 4.392 1.00 0.00 C ATOM 720 C GLU A 44 7.007 -15.349 4.684 1.00 0.00 C ATOM 721 O GLU A 44 7.333 -15.099 5.829 1.00 0.00 O ATOM 722 CB GLU A 44 5.462 -17.128 5.583 1.00 0.00 C ATOM 723 CG GLU A 44 3.946 -17.300 5.714 1.00 0.00 C ATOM 724 CD GLU A 44 3.380 -16.181 6.590 1.00 0.00 C ATOM 725 OE1 GLU A 44 2.886 -16.488 7.662 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.449 -15.037 6.173 1.00 0.00 O ATOM 0 H GLU A 44 6.721 -17.883 3.441 1.00 0.00 H new ATOM 0 HA GLU A 44 4.948 -15.537 4.179 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.938 -18.099 5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.870 -16.699 6.498 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.480 -17.276 4.729 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.716 -18.271 6.152 1.00 0.00 H new ATOM 733 N GLN A 45 7.697 -14.886 3.660 1.00 0.00 N ATOM 734 CA GLN A 45 8.905 -14.037 3.894 1.00 0.00 C ATOM 735 C GLN A 45 9.029 -12.974 2.788 1.00 0.00 C ATOM 736 O GLN A 45 9.858 -13.089 1.905 1.00 0.00 O ATOM 737 CB GLN A 45 10.086 -15.007 3.846 1.00 0.00 C ATOM 738 CG GLN A 45 10.428 -15.466 5.265 1.00 0.00 C ATOM 739 CD GLN A 45 11.795 -16.161 5.264 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.868 -17.372 5.343 1.00 0.00 O ATOM 741 NE2 GLN A 45 12.891 -15.448 5.176 1.00 0.00 N ATOM 0 H GLN A 45 7.473 -15.061 2.680 1.00 0.00 H new ATOM 0 HA GLN A 45 8.858 -13.502 4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.839 -15.867 3.224 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.950 -14.522 3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.444 -14.611 5.941 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.662 -16.149 5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.834 -14.432 5.110 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.801 -15.909 5.174 1.00 0.00 H new ATOM 750 N ALA A 46 8.211 -11.942 2.827 1.00 0.00 N ATOM 751 CA ALA A 46 8.290 -10.884 1.776 1.00 0.00 C ATOM 752 C ALA A 46 7.995 -9.504 2.384 1.00 0.00 C ATOM 753 O ALA A 46 6.955 -8.923 2.135 1.00 0.00 O ATOM 754 CB ALA A 46 7.222 -11.264 0.750 1.00 0.00 C ATOM 0 H ALA A 46 7.497 -11.792 3.540 1.00 0.00 H new ATOM 0 HA ALA A 46 9.281 -10.822 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.217 -10.532 -0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.443 -12.251 0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.244 -11.280 1.231 1.00 0.00 H new ATOM 760 N GLN A 47 8.905 -8.969 3.172 1.00 0.00 N ATOM 761 CA GLN A 47 8.669 -7.626 3.779 1.00 0.00 C ATOM 762 C GLN A 47 9.744 -6.626 3.315 1.00 0.00 C ATOM 763 O GLN A 47 10.139 -5.749 4.061 1.00 0.00 O ATOM 764 CB GLN A 47 8.755 -7.848 5.291 1.00 0.00 C ATOM 765 CG GLN A 47 7.649 -7.050 5.988 1.00 0.00 C ATOM 766 CD GLN A 47 8.161 -6.538 7.341 1.00 0.00 C ATOM 767 OE1 GLN A 47 9.218 -5.942 7.412 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.458 -6.746 8.427 1.00 0.00 N ATOM 0 H GLN A 47 9.794 -9.406 3.416 1.00 0.00 H new ATOM 0 HA GLN A 47 7.706 -7.209 3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.652 -8.909 5.520 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.732 -7.535 5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.342 -6.212 5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.770 -7.678 6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.570 -7.246 8.372 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.798 -6.408 9.327 1.00 0.00 H new ATOM 777 N SER A 48 10.214 -6.738 2.087 1.00 0.00 N ATOM 778 CA SER A 48 11.251 -5.778 1.589 1.00 0.00 C ATOM 779 C SER A 48 10.615 -4.825 0.564 1.00 0.00 C ATOM 780 O SER A 48 10.714 -3.619 0.692 1.00 0.00 O ATOM 781 CB SER A 48 12.328 -6.641 0.928 1.00 0.00 C ATOM 782 OG SER A 48 11.959 -6.905 -0.419 1.00 0.00 O ATOM 0 H SER A 48 9.924 -7.449 1.416 1.00 0.00 H new ATOM 0 HA SER A 48 11.671 -5.168 2.389 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.290 -6.129 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.446 -7.577 1.475 1.00 0.00 H new ATOM 0 HG SER A 48 12.648 -7.456 -0.845 1.00 0.00 H new ATOM 788 N LEU A 49 9.952 -5.353 -0.448 1.00 0.00 N ATOM 789 CA LEU A 49 9.301 -4.453 -1.468 1.00 0.00 C ATOM 790 C LEU A 49 8.234 -3.542 -0.818 1.00 0.00 C ATOM 791 O LEU A 49 7.895 -2.512 -1.372 1.00 0.00 O ATOM 792 CB LEU A 49 8.652 -5.369 -2.528 1.00 0.00 C ATOM 793 CG LEU A 49 7.584 -6.269 -1.876 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.272 -6.166 -2.662 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.062 -7.729 -1.877 1.00 0.00 C ATOM 0 H LEU A 49 9.834 -6.353 -0.611 1.00 0.00 H new ATOM 0 HA LEU A 49 10.045 -3.795 -1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.198 -4.764 -3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.416 -5.985 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 49 7.422 -5.941 -0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.519 -6.803 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.925 -5.133 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.437 -6.489 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.303 -8.361 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.231 -8.056 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.992 -7.808 -1.314 1.00 0.00 H new ATOM 807 N ILE A 50 7.703 -3.890 0.345 1.00 0.00 N ATOM 808 CA ILE A 50 6.669 -2.999 0.985 1.00 0.00 C ATOM 809 C ILE A 50 7.359 -1.775 1.611 1.00 0.00 C ATOM 810 O ILE A 50 6.981 -0.648 1.347 1.00 0.00 O ATOM 811 CB ILE A 50 5.978 -3.841 2.075 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.335 -5.088 1.444 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.903 -3.004 2.779 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.280 -4.682 0.406 1.00 0.00 C ATOM 0 H ILE A 50 7.937 -4.735 0.867 1.00 0.00 H new ATOM 0 HA ILE A 50 5.944 -2.638 0.256 1.00 0.00 H new ATOM 0 HB ILE A 50 6.723 -4.154 2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.103 -5.700 0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.874 -5.699 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.419 -3.606 3.548 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.365 -2.131 3.239 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.160 -2.680 2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.836 -5.577 -0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.503 -4.090 0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.751 -4.091 -0.379 1.00 0.00 H new ATOM 826 N ASP A 51 8.366 -1.982 2.438 1.00 0.00 N ATOM 827 CA ASP A 51 9.068 -0.806 3.070 1.00 0.00 C ATOM 828 C ASP A 51 9.637 0.120 1.982 1.00 0.00 C ATOM 829 O ASP A 51 9.591 1.330 2.110 1.00 0.00 O ATOM 830 CB ASP A 51 10.211 -1.376 3.926 1.00 0.00 C ATOM 831 CG ASP A 51 10.881 -0.244 4.705 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.164 0.581 5.248 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.100 -0.220 4.748 1.00 0.00 O ATOM 0 H ASP A 51 8.728 -2.899 2.700 1.00 0.00 H new ATOM 0 HA ASP A 51 8.377 -0.221 3.677 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.823 -2.126 4.616 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.942 -1.875 3.290 1.00 0.00 H new ATOM 838 N LYS A 52 10.177 -0.432 0.911 1.00 0.00 N ATOM 839 CA LYS A 52 10.749 0.445 -0.178 1.00 0.00 C ATOM 840 C LYS A 52 9.687 1.435 -0.691 1.00 0.00 C ATOM 841 O LYS A 52 10.002 2.566 -1.011 1.00 0.00 O ATOM 842 CB LYS A 52 11.184 -0.492 -1.318 1.00 0.00 C ATOM 843 CG LYS A 52 12.455 -1.239 -0.907 1.00 0.00 C ATOM 844 CD LYS A 52 12.931 -2.114 -2.069 1.00 0.00 C ATOM 845 CE LYS A 52 13.939 -3.143 -1.554 1.00 0.00 C ATOM 846 NZ LYS A 52 13.831 -4.293 -2.495 1.00 0.00 N ATOM 0 H LYS A 52 10.247 -1.436 0.744 1.00 0.00 H new ATOM 0 HA LYS A 52 11.588 1.029 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 52 10.388 -1.202 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.365 0.083 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.234 -0.528 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.260 -1.856 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.082 -2.620 -2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.389 -1.495 -2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.950 -2.735 -1.544 1.00 0.00 H new ATOM 0 HE3 LYS A 52 13.707 -3.446 -0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.494 -5.041 -2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.860 -4.665 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.064 -3.977 -3.458 1.00 0.00 H new ATOM 860 N THR A 53 8.433 1.028 -0.771 1.00 0.00 N ATOM 861 CA THR A 53 7.374 1.975 -1.266 1.00 0.00 C ATOM 862 C THR A 53 6.740 2.726 -0.084 1.00 0.00 C ATOM 863 O THR A 53 6.566 3.929 -0.138 1.00 0.00 O ATOM 864 CB THR A 53 6.323 1.110 -1.977 1.00 0.00 C ATOM 865 OG1 THR A 53 6.949 0.358 -3.008 1.00 0.00 O ATOM 866 CG2 THR A 53 5.246 2.010 -2.583 1.00 0.00 C ATOM 0 H THR A 53 8.103 0.096 -0.519 1.00 0.00 H new ATOM 0 HA THR A 53 7.791 2.723 -1.940 1.00 0.00 H new ATOM 0 HB THR A 53 5.865 0.431 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.280 -0.196 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.500 1.396 -3.088 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.766 2.587 -1.792 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.703 2.690 -3.302 1.00 0.00 H new ATOM 874 N THR A 54 6.393 2.033 0.983 1.00 0.00 N ATOM 875 CA THR A 54 5.770 2.743 2.159 1.00 0.00 C ATOM 876 C THR A 54 6.757 3.769 2.738 1.00 0.00 C ATOM 877 O THR A 54 6.367 4.857 3.118 1.00 0.00 O ATOM 878 CB THR A 54 5.448 1.667 3.210 1.00 0.00 C ATOM 879 OG1 THR A 54 6.642 0.987 3.571 1.00 0.00 O ATOM 880 CG2 THR A 54 4.445 0.667 2.632 1.00 0.00 C ATOM 0 H THR A 54 6.511 1.026 1.091 1.00 0.00 H new ATOM 0 HA THR A 54 4.869 3.279 1.860 1.00 0.00 H new ATOM 0 HB THR A 54 5.017 2.140 4.092 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.862 0.325 2.883 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.219 -0.094 3.379 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.529 1.189 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.872 0.193 1.748 1.00 0.00 H new ATOM 888 N ALA A 55 8.032 3.438 2.811 1.00 0.00 N ATOM 889 CA ALA A 55 9.027 4.422 3.376 1.00 0.00 C ATOM 890 C ALA A 55 9.017 5.719 2.550 1.00 0.00 C ATOM 891 O ALA A 55 9.014 6.803 3.100 1.00 0.00 O ATOM 892 CB ALA A 55 10.410 3.756 3.289 1.00 0.00 C ATOM 0 H ALA A 55 8.423 2.545 2.510 1.00 0.00 H new ATOM 0 HA ALA A 55 8.778 4.679 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.166 4.433 3.688 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.407 2.833 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 55 10.640 3.529 2.248 1.00 0.00 H new ATOM 898 N ALA A 56 9.013 5.622 1.236 1.00 0.00 N ATOM 899 CA ALA A 56 9.005 6.876 0.395 1.00 0.00 C ATOM 900 C ALA A 56 7.780 7.745 0.734 1.00 0.00 C ATOM 901 O ALA A 56 7.867 8.959 0.744 1.00 0.00 O ATOM 902 CB ALA A 56 8.938 6.424 -1.073 1.00 0.00 C ATOM 0 H ALA A 56 9.015 4.746 0.714 1.00 0.00 H new ATOM 0 HA ALA A 56 9.896 7.474 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.930 7.299 -1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.807 5.808 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.029 5.844 -1.234 1.00 0.00 H new ATOM 908 N PHE A 57 6.638 7.142 1.007 1.00 0.00 N ATOM 909 CA PHE A 57 5.418 7.968 1.335 1.00 0.00 C ATOM 910 C PHE A 57 5.684 8.856 2.562 1.00 0.00 C ATOM 911 O PHE A 57 5.247 9.991 2.609 1.00 0.00 O ATOM 912 CB PHE A 57 4.280 6.980 1.639 1.00 0.00 C ATOM 913 CG PHE A 57 3.519 6.681 0.369 1.00 0.00 C ATOM 914 CD1 PHE A 57 2.198 7.123 0.225 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.134 5.964 -0.664 1.00 0.00 C ATOM 916 CE1 PHE A 57 1.493 6.847 -0.953 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.429 5.689 -1.841 1.00 0.00 C ATOM 918 CZ PHE A 57 2.108 6.130 -1.986 1.00 0.00 C ATOM 0 H PHE A 57 6.498 6.132 1.017 1.00 0.00 H new ATOM 0 HA PHE A 57 5.160 8.623 0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 57 4.686 6.059 2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.609 7.401 2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 57 1.723 7.676 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.153 5.623 -0.553 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.474 7.188 -1.065 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.904 5.136 -2.638 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.564 5.917 -2.894 1.00 0.00 H new ATOM 928 N GLN A 58 6.387 8.355 3.559 1.00 0.00 N ATOM 929 CA GLN A 58 6.659 9.186 4.773 1.00 0.00 C ATOM 930 C GLN A 58 8.153 9.155 5.131 1.00 0.00 C ATOM 931 O GLN A 58 8.799 10.184 5.190 1.00 0.00 O ATOM 932 CB GLN A 58 5.830 8.543 5.884 1.00 0.00 C ATOM 933 CG GLN A 58 4.415 9.125 5.868 1.00 0.00 C ATOM 934 CD GLN A 58 3.709 8.793 7.188 1.00 0.00 C ATOM 935 OE1 GLN A 58 3.186 7.708 7.350 1.00 0.00 O ATOM 936 NE2 GLN A 58 3.668 9.683 8.150 1.00 0.00 N ATOM 0 H GLN A 58 6.779 7.414 3.580 1.00 0.00 H new ATOM 0 HA GLN A 58 6.398 10.233 4.617 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.792 7.463 5.745 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.298 8.723 6.852 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.456 10.205 5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.852 8.716 5.029 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.105 10.595 8.020 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.199 9.463 9.029 1.00 0.00 H new ATOM 945 N GLN A 59 8.715 7.985 5.379 1.00 0.00 N ATOM 946 CA GLN A 59 10.169 7.896 5.739 1.00 0.00 C ATOM 947 C GLN A 59 10.470 8.774 6.967 1.00 0.00 C ATOM 948 O GLN A 59 11.456 9.487 6.994 1.00 0.00 O ATOM 949 CB GLN A 59 10.938 8.403 4.506 1.00 0.00 C ATOM 950 CG GLN A 59 11.972 7.360 4.071 1.00 0.00 C ATOM 951 CD GLN A 59 13.227 8.070 3.545 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.821 8.865 4.245 1.00 0.00 O ATOM 953 NE2 GLN A 59 13.661 7.819 2.334 1.00 0.00 N ATOM 0 H GLN A 59 8.225 7.091 5.346 1.00 0.00 H new ATOM 0 HA GLN A 59 10.460 6.878 5.997 1.00 0.00 H new ATOM 0 HB2 GLN A 59 10.243 8.602 3.690 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.435 9.345 4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 59 12.231 6.717 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 59 11.553 6.718 3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 59 13.165 7.152 1.743 1.00 0.00 H new ATOM 0 HE22 GLN A 59 14.495 8.291 1.983 1.00 0.00 H new ATOM 962 N GLY A 60 9.632 8.727 7.983 1.00 0.00 N ATOM 963 CA GLY A 60 9.880 9.558 9.198 1.00 0.00 C ATOM 964 C GLY A 60 9.758 8.681 10.452 1.00 0.00 C ATOM 965 O GLY A 60 9.165 9.081 11.435 1.00 0.00 O ATOM 0 H GLY A 60 8.792 8.149 8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.873 10.005 9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.163 10.378 9.243 1.00 0.00 H new ATOM 969 N LYS A 61 10.315 7.482 10.432 1.00 0.00 N ATOM 970 CA LYS A 61 10.229 6.578 11.628 1.00 0.00 C ATOM 971 C LYS A 61 8.771 6.403 12.075 1.00 0.00 C ATOM 972 O LYS A 61 8.147 5.454 11.630 1.00 0.00 O ATOM 973 CB LYS A 61 11.048 7.271 12.723 1.00 0.00 C ATOM 974 CG LYS A 61 11.654 6.216 13.650 1.00 0.00 C ATOM 975 CD LYS A 61 13.013 6.703 14.158 1.00 0.00 C ATOM 976 CE LYS A 61 14.104 6.296 13.165 1.00 0.00 C ATOM 977 NZ LYS A 61 15.102 7.400 13.217 1.00 0.00 N ATOM 978 OXT LYS A 61 8.307 7.221 12.852 1.00 0.00 O ATOM 0 H LYS A 61 10.824 7.095 9.637 1.00 0.00 H new ATOM 0 HA LYS A 61 10.609 5.581 11.406 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.838 7.874 12.275 1.00 0.00 H new ATOM 0 HB3 LYS A 61 10.413 7.950 13.293 1.00 0.00 H new ATOM 0 HG2 LYS A 61 10.986 6.028 14.490 1.00 0.00 H new ATOM 0 HG3 LYS A 61 11.770 5.272 13.117 1.00 0.00 H new ATOM 0 HD2 LYS A 61 13.001 7.786 14.278 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.221 6.276 15.139 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.555 5.343 13.442 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.699 6.177 12.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.883 7.193 12.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 14.646 8.293 12.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.475 7.485 14.184 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -4.009 2.152 -0.142 1.00 0.00 ZN